| Metabolite of Interest |
InChI Key |
PubChem CID |
Formula |
Monoisotopic Mass |
Chemical Structure |
GNPS Library Entries (Positive) |
GNPS Library Entries (Negative) |
All Adducts (Positive) |
All Ion Sources (Positive) |
All Instruments (Positive) |
All Compound Sources (Positive) |
| hyodeoxycholic acid |
DGABKXLVXPYZII-SIBKNCMHSA-N |
5283820 |
C24H40O4 |
392.2927 |
 |
19 |
38 |
M-H2O+H, M+H, 2M+H, 2M+Na, M+Na, M-2H2O+H, M+K, M+H-H2O |
ESI |
Orbitrap, qTof |
Isolated, commercial, crude, Commercial |
| Conjugated linoleic acid |
JBYXPOFIGCOSSB-XBLVEGMJSA-N |
5282796 |
C18H32O2 |
280.2402 |
 |
8 |
15 |
M+H, M+H-H2O |
ESI |
Ion Trap, qTof |
Isolated |
| Indole-3-lactic acid |
XGILAAMKEQUXLS-UHFFFAOYSA-N |
92904 |
C11H11NO3 |
205.0739 |
 |
52 |
29 |
M+H, M+K, M+H-H2O, M-H2O+H |
ESI, Positive, LC-ESI |
Quattro_QQQ:40eV, Quattro_QQQ:25eV, Ion Trap, qTof, Orbitrap, Quattro_QQQ:10eV |
Isolated, isolated, Commercial, NIH Natural Product Library |
| Tryptophan |
QIVBCDIJIAJPQS-VIFPVBQESA-N |
6305 |
C11H12N2O2 |
204.0899 |
 |
221 |
160 |
M+H, [M+H-H2O]+, [M+Na]+, [M+K]+, [M+H]+, 2M+H, [M+H], M+Na |
ESI, DI-ESI, Positive, LC-ESI |
QQQ, Q-Exactive Plus, LC-ESI-ITFT, Quattro_QQQ:25eV, Ion Trap, Quattro_QQQ:40eV, qTof, Flow-injection QqQ/MS, Orbitrap, Quattro_QQQ:10eV, Hybrid FT, LC-ESI-QTOF, LC-Q-TOF/MS |
Other, Isolated, Commercial standard, isolated, Crude, Commercial |
| Indopropionic acid |
GOLXRNDWAUTYKT-UHFFFAOYSA-N |
3744 |
C11H11NO2 |
189.079 |
 |
39 |
49 |
M+H, M-H2O+H, M+H-H2O |
ESI, Positive, LC-ESI |
Quattro_QQQ:40eV, Quattro_QQQ:25eV, Ion Trap, qTof, Orbitrap, Quattro_QQQ:10eV |
Isolated, Commercial, isolated |
| Indole-3-propionic acid |
GOLXRNDWAUTYKT-UHFFFAOYSA-N |
3744 |
C11H11NO2 |
189.079 |
 |
39 |
49 |
M+H, M-H2O+H, M+H-H2O |
ESI, Positive, LC-ESI |
Quattro_QQQ:40eV, Quattro_QQQ:25eV, Ion Trap, qTof, Orbitrap, Quattro_QQQ:10eV |
Isolated, Commercial, isolated |
| 4-hydroxyphenyllactic acid |
JVGVDSSUAVXRDY-UHFFFAOYSA-N |
9378 |
C9H10O4 |
182.0579 |
 |
22 |
53 |
M-H2O+H, M+H, [M+H]+, [M+H], M+Na |
ESI, Positive |
QQQ, Quattro_QQQ:40eV, Quattro_QQQ:25eV, qTof, Flow-injection QqQ/MS, Orbitrap, Quattro_QQQ:10eV, LC-Q-TOF/MS |
Isolated, Commercial, isolated |
| Hippuric acid |
QIAFMBKCNZACKA-UHFFFAOYSA-N |
464 |
C9H9NO3 |
179.0582 |
 |
90 |
105 |
M+H, [M+H]+, 2M+H, [M+H], M+Na |
ESI, LC-ESI |
QQQ, Q-Exactive Plus, Ion Trap, qTof, Flow-injection QqQ/MS, Orbitrap |
Isolated, Commercial standard, isolated, Crude, Commercial |
| Serotonin |
QZAYGJVTTNCVMB-UHFFFAOYSA-N |
5202 |
C10H12N2O |
176.095 |
 |
85 |
7 |
M+H, [M+H-H2O]+, [M+Na]+, [M+K]+, [M+H]+, 2M+H, [M+H], M+Na |
ESI, Positive, LC-ESI |
QQQ, Q-Exactive Plus, Quattro_QQQ:40eV, Quattro_QQQ:25eV, qTof, Flow-injection QqQ/MS, Orbitrap, Quattro_QQQ:10eV, LC-ESI-QTOF, LC-Q-TOF/MS |
, Isolated, Commercial standard, isolated, Crude, Commercial |
| 3-3-PPA |
QVWAEZJXDYOKEH-UHFFFAOYSA-N |
91 |
C9H10O3 |
166.063 |
 |
0 |
18 |
|
|
|
|
| D-phenyllactic acid |
VOXXWSYKYCBWHO-QMMMGPOBSA-N |
444718 |
C9H10O3 |
166.063 |
 |
22 |
68 |
M+H, M+K, [M+H], [M]+ |
ESI, Positive |
Quattro_QQQ:40eV, Quattro_QQQ:25eV, qTof, Flow-injection QqQ/MS, Orbitrap, Quattro_QQQ:10eV |
Crude, Isolated, Commercial, isolated |
| Glutamate |
WHUUTDBJXJRKMK-VKHMYHEASA-N |
33032 |
C5H9NO4 |
147.0532 |
 |
196 |
86 |
M+H, [M+H-H2O]+, [M+H]+, 2M+H, [M+H], M-H+2Na, M+H-H2O |
ESI, DI-ESI, Positive, LC-ESI |
QQQ, Quattro_QQQ:40eV, LC-ESI-ITFT, Quattro_QQQ:25eV, qTof, Flow-injection QqQ/MS, Orbitrap, LC-ESI-QQ, Quattro_QQQ:10eV, LC-ESI-QTOF, LC-Q-TOF/MS |
Lysate, Isolated, isolated, Crude, Commercial |
| alpha-hydroxyisocaproate |
LVRFTAZAXQPQHI-UHFFFAOYSA-N |
92779 |
C6H12O3 |
132.0786 |
 |
7 |
28 |
M+H, [M+H] |
ESI, Positive |
Quattro_QQQ:40eV, Quattro_QQQ:25eV, Flow-injection QqQ/MS, Orbitrap, Quattro_QQQ:10eV, LC-Q-TOF/MS |
Isolated, isolated |
| 2-hydroxy-3-methylvalerate |
RILPIWOPNGRASR-RFZPGFLSSA-N |
10796774 |
C6H12O3 |
132.0786 |
 |
0 |
4 |
|
|
|
|
| alpha-hydroxyisovalerate |
NGEWQZIDQIYUNV-UHFFFAOYSA-N |
99823 |
C5H10O3 |
118.063 |
 |
1 |
22 |
[M+H] |
ESI |
Flow-injection QqQ/MS |
Isolated |
| Succinate |
KDYFGRWQOYBRFD-UHFFFAOYSA-L |
160419 |
C4H4O4-2 |
116.011 |
 |
7 |
52 |
M+H, [M+H], M+H-H2O |
ESI, LC-ESI |
QQQ, qTof, Flow-injection QqQ/MS, Orbitrap, LC-Q-TOF/MS |
Isolated, Commercial, isolated |
| Histamine |
NTYJJOPFIAHURM-UHFFFAOYSA-N |
774 |
C5H9N3 |
111.0796 |
 |
50 |
3 |
M+H, [M+H], M+Na, [M+H]+ |
ESI, Positive, LC-ESI |
QQQ, Q-Exactive Plus, Quattro_QQQ:40eV, Quattro_QQQ:25eV, qTof, Flow-injection QqQ/MS, Orbitrap, Quattro_QQQ:10eV, LC-Q-TOF/MS |
Isolated, Commercial standard, Commercial, isolated |
| 3-hydroxybutyric acid |
WHBMMWSBFZVSSR-UHFFFAOYSA-N |
441 |
C4H8O3 |
104.0473 |
 |
11 |
43 |
M+H, [M+H], [M+H]+ |
ESI |
QQQ, LC-ESI-IT, qTof, Flow-injection QqQ/MS, Orbitrap, LC-Q-TOF/MS |
Isolated, isolated |
| GABA |
BTCSSZJGUNDROE-UHFFFAOYSA-N |
119 |
C4H9NO2 |
103.0633 |
 |
61 |
16 |
M+H, [M+H]+, [M+H], M-H+2Na, M+H-H2O |
ESI, Positive, LC-ESI |
Q-Exactive Plus, QQQ, LC-ESI-ITFT, Quattro_QQQ:40eV, Quattro_QQQ:25eV, qTof, Flow-injection QqQ/MS, Orbitrap, LC-ESI-QQ, Quattro_QQQ:10eV, LC-ESI-QTOF, LC-Q-TOF/MS |
Isolated, Commercial standard, Commercial, isolated |
| Lactic acid |
JVTAAEKCZFNVCJ-UHFFFAOYSA-N |
612 |
C3H6O3 |
90.0317 |
 |
10 |
34 |
M+H, [M+H] |
ESI |
LC-Q-TOF/MS, Orbitrap, QQQ, Flow-injection QqQ/MS |
Isolated |
| TMAO |
UYPYRKYUKCHHIB-UHFFFAOYSA-N |
1145 |
C3H9NO |
75.0684 |
 |
27 |
0 |
M+H, [M+H], [M+H]+ |
ESI, Positive |
QQQ, Quattro_QQQ:40eV, Quattro_QQQ:25eV, qTof, Flow-injection QqQ/MS, Orbitrap, LC-ESI-QQ, Quattro_QQQ:10eV, LC-ESI-QTOF, LC-Q-TOF/MS |
Isolated, isolated |
| Propionate |
XBDQKXXYIPTUBI-UHFFFAOYSA-M |
104745 |
C3H5O2- |
73.029 |
 |
381 |
6 |
M+H, [M+Na]+, [M+H]+ |
ESI, Positive |
Quattro_QQQ:10eV, Quattro_QQQ:25eV, Orbitrap, Quattro_QQQ:40eV |
Isolated, Commercial standard |
| TMA |
GETQZCLCWQTVFV-UHFFFAOYSA-N |
1146 |
C3H9N |
59.0735 |
 |
9 |
0 |
M+H |
ESI, Positive |
Quattro_QQQ:25eV, Orbitrap, Quattro_QQQ:10eV, Quattro_QQQ:40eV |
Isolated |
| Acetate |
QTBSBXVTEAMEQO-UHFFFAOYSA-M |
175 |
C2H3O2- |
59.0133 |
 |
3 |
11 |
M+H |
Positive |
Quattro_QQQ:10eV, Quattro_QQQ:25eV, Quattro_QQQ:40eV |
Isolated |